Computational Modelling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications - Softcover

Softcover

ISBN 10: 0323951619 ISBN 13: 9780323951616

Publisher: Elsevier, 2023

Synopsis

Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications offers a collection of major advancements in the field of computational modeling for the design and testing of corrosion inhibition effectiveness of organic corrosion inhibitors. This guide presents the latest developments in molecular modeling of organic compounds using computational software, which has emerged as a powerful approach for theoretical determination of corrosion inhibition potentials of organic compounds. The book covers common techniques involved in theoretical studies of corrosion inhibition potentials, and mechanisms such as density functional theory, molecular dynamics, Monte Carlo simulations, artificial neural networks, and quantitative structure-activity relationship.

• Covers basic, fundamental principles, advantages, parameters, and applications of computational and molecular modeling for designing potential corrosion inhibitors for metals and alloys
• Describes advancements of computational modeling for the design of organic corrosion inhibitors and applications in electrochemical engineering and materials science
• Focuses on the most advanced applications in industry-oriented fields, including current challenges
• Includes websites of interest and information about the latest research

About this title

About the Authors

Dakeshwar Kumar Verma is Assistant Professor of Chemistry at Government Digvijay Autonomous Postgraduate College, Rajnandgaon, India. His research is mainly focused on the preparation and design of organic compounds for various applications.

Chandrabhan Verma, PhD, works at the Interdisciplinary Research Center for Advanced Materials, King Fahd University of Petroleum and Minerals, Dhahran, Saudi Arabia. He is a member of the American Chemical Society (ACS). His research interests mainly focus on the synthesis and design of environment-friendly corrosion inhibitors used for several industrial applications. Dr. Verma received his PhD degree from the Department of Chemistry at IIT?BHU, Varanasi, India and MSc degree in organic chemistry (Gold Medalist). Dr. Verma is the author of several research and review articles in peer-reviewed international journals. He has also received several national and international awards for his academic achievements.

Dr. Jeenat Aslam is currently working as an Associate Professor in the Department of Chemistry at the College of Science, Taibah University, Yanbu, Al-Madina, Saudi Arabia. She obtained her PhD degree in chemistry from Aligarh Muslim University, Aligarh, India. Her research is mainly focused on materials and corrosion, nanotechnology, and surface chemistry. Dr. Jeenat has published several research and review articles in peer-reviewed international journals. In addition, she has authored more than 40 book chapters and edited more than 30 books for different prestigious publishers.

From the Back Cover

Computational Modelling and Simulations for Designing of Corrosion Inhibitors is a collection of major advancements in the field of computational modelling for the design and testing of corrosion inhibition effectiveness of organic corrosion inhibitors. It presents the latest developments in molecular modelling of organic compounds using computational software that has been emerged as a powerful approach for theoretical determination of corrosion inhibition potentials of organic compounds. The book handles common techniques involved in theoretical studies of corrosion inhibition potentials and mechanisms such as density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, artificial neural networks (ANNs) and quantitative structure-activity relationship (QSAR). The book labels chemical reactivity and corrosion inhibition activities of organic compounds using computational modelling as a time-saving and eco-friendly approach of screening organic compounds for corrosion inhibition potentials before their wet laboratory synthesis would be carried out.

Edition details

• Publisher: Elsevier
• Publication date: 2023
• Language: English
• ISBN 10: 0323951619
• ISBN 13: 9780323951616
• Binding: Paperback
• Edition number: 1
• Number of pages: 564
• Editor: Verma, Aslam